3 years ago

Gas adsorption in Mg-porphyrin-based porous organic frameworks: A computational simulation by first-principles derived force field

Gas adsorption in Mg-porphyrin-based porous organic frameworks: A computational simulation by first-principles derived force field
Yujia Pang, Wenliang Li, Jingping Zhang
A novel type of porous organic frameworks, based on Mg-porphyrin, with diamond-like topology, named POF-Mgs is computationally designed, and the gas uptakes of CO2, H2, N2, and H2O in POF-Mgs are investigated by Grand canonical Monte Carlo simulations based on first-principles derived force fields (FF). The FF, which describes the interactions between POF-Mgs and gases, are fitted by dispersion corrected double-hybrid density functional theory, B2PLYP-D3. The good agreement between the obtained FF and the first-principle energies data confirms the reliability of the FF. Furthermore our simulation shows the presence of a small amount of H2O (≤ 0.01 kPa) does not much affect the adsorption quantity of CO2, but the presence of higher partial pressure of H2O (≥ 0.1 kPa) results in the CO2 adsorption decrease significantly. The good performance of POF-Mgs in the simulation inspires us to design novel porous materials experimentally for gas adsorption and purification. © 2017 Wiley Periodicals, Inc. Recently, porphyrinic metal organic frameworks as a novel type of porous organic frameworks (POFs) have attracted great research attention. In this work, a series of designed diamond-like Mg-porphyrin-based POFs are obtained by the combination of organic fragments. The gas uptakes of CO2, H2, N2, and H2O in POF-Mgs are investigated. The good performance of POF-Mgs in the simulations inspires us to design novel porous materials experimentally for gas adsorption and purification.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24858

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